NP-MRD: Showing NP-Card for Aerobactin (NP0021373)

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Record Information

Version

2.0

Created at

2021-01-06 06:37:51 UTC

Updated at

2021-07-15 17:36:11 UTC

NP-MRD ID

NP0021373

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aerobactin

Provided By

NPAtlas

Description

Aerobactin belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Aerobactin exists in all living organisms, ranging from bacteria to humans. Aerobactin has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make aerobactin a potential biomarker for the consumption of these foods. Aerobactin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Aerobactin is found in Apis cerana, Enterobacter, Pantoea ananatis, Streptomyces nodosus and Streptomyces wadayamensis. Aerobactin was first documented in 1969 (PMID: 4313071). Based on a literature review a small amount of articles have been published on Aerobactin (PMID: 17600077) (PMID: 22716772) (PMID: 23460907) (PMID: 24664504).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120423D          

 75 74  0  0  0  0            999 V2000
    6.5723    3.4122    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    2.6030    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    3.0618    2.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    1.3179    1.5015 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149    0.6309    2.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796    0.7631    0.2693 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1143   -0.0334    0.4023 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2608   -1.2120    1.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9382   -1.9271    1.4028 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4494   -2.4443    0.0744 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1587   -3.1003    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -2.6170   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -1.6261   -1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -3.3032   -0.0393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4470   -2.7870   -0.8230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5847   -3.5708   -0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -1.3596   -0.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4670   -1.7387   -2.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5129    0.9009   -1.9807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5487    1.3008   -0.9542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8005    1.8323   -1.5940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8000    2.2006   -0.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2008    1.0546    0.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1587    1.4595    1.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4697    1.3857    1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7687    1.9245    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7738    2.3379    3.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561    2.0225    2.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    1.9986   -2.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    2.4032   -2.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019    2.5795   -3.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -3.0362   -2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7092   -2.4191   -3.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6520   -3.0500   -1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767    3.5456    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4822    4.4371    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    0.8032    3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1975    0.1707   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9083   -0.4434   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0157   -1.9397    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8343   -4.4278   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -4.5010   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -1.2926    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -0.7037   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    1.0604   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    0.0658   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    2.0705   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065    0.3670   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    2.7993   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2188    1.1485   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6455    2.6922   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993    2.9585    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    0.6747    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6512    0.2745   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8652    0.6996    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5879    1.7654    4.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6851    3.4471    3.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7838    2.1064    3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    2.1208   -4.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -1.8506   -3.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -2.7030   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  6  0  0  0
 11 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  6  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
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 24 65  1  0  0  0  0
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 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 33 73  1  0  0  0  0
 36 74  1  0  0  0  0
 39 75  1  0  0  0  0
M  END

     RDKit          3D

 75 74  0  0  0  0  0  0  0  0999 V2000
    6.5723    3.4122    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    2.6030    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    3.0618    2.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    1.3179    1.5015 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149    0.6309    2.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796    0.7631    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -0.0334    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608   -1.2120    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -1.9271    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -2.4443    0.0744 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1587   -3.1003    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7147   -3.3032   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -2.7870   -0.8230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5847   -3.5708   -0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9158   -0.9168   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670   -1.7387   -2.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    0.4066   -1.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    0.9009   -1.9807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5487    1.3008   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8005    1.8323   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8288   -2.7030   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
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 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 21 31  1  0
 31 32  2  0
 31 33  1  0
 15 34  1  0
 34 35  2  0
 34 36  1  0
 10 37  1  0
 37 38  2  0
 37 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  6
 11 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 20 59  1  0
 21 60  1  6
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 33 73  1  0
 36 74  1  0
 39 75  1  0
M  END


  Mrv1652306242120423D          

 75 74  0  0  0  0            999 V2000
    6.5723    3.4122    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    2.6030    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    3.0618    2.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    1.3179    1.5015 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149    0.6309    2.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796    0.7631    0.2693 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1143   -0.0334    0.4023 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2608   -1.2120    1.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9382   -1.9271    1.4028 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4494   -2.4443    0.0744 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1587   -3.1003    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -2.6170   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -1.6261   -1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -3.3032   -0.0393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4470   -2.7870   -0.8230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5847   -3.5708   -0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -1.3596   -0.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9158   -0.9168   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670   -1.7387   -2.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    0.4066   -1.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    0.9009   -1.9807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5487    1.3008   -0.9542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8005    1.8323   -1.5940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8000    2.2006   -0.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2008    1.0546    0.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1587    1.4595    1.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4697    1.3857    1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7687    1.9245    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7738    2.3379    3.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561    2.0225    2.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    1.9986   -2.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    2.4032   -2.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019    2.5795   -3.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -3.0362   -2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -3.8868   -2.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -2.4191   -3.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   -3.3598   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -4.5504   -0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -3.0500   -1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767    3.5456    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    2.9156    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822    4.4371    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    0.8032    3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1975    0.1707   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774    1.5959   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -0.4434   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706    0.6071    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0157   -1.9397    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225   -0.9066    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -2.7477    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -1.2256    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -1.5889   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -3.8983    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -3.1751    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -4.4278   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -4.5010   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -1.2926    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -0.7037   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    1.0604   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    0.0658   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    2.0705   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065    0.3670   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    2.7993   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2188    1.1485   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6455    2.6922   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993    2.9585    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    0.6747    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6512    0.2745   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8652    0.6996    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5879    1.7654    4.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6851    3.4471    3.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7838    2.1064    3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    2.1208   -4.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -1.8506   -3.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -2.7030   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  6  0  0  0
 11 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  6  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 33 73  1  0  0  0  0
 36 74  1  0  0  0  0
 39 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021373

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C(O[H])(C(=O)O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1

> <INCHI_KEY>
KDHHWXGBNUCREU-HOTGVXAUSA-N

> <FORMULA>
C22H36N4O13

> <MOLECULAR_WEIGHT>
564.5402

> <EXACT_MASS>
564.227887258

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.01912285494488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-(N-hydroxyacetamido)pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-(N-hydroxyacetamido)hexanoic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-3.0281970719999998

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5321476399151086

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0155704178416607

> <JCHEM_PKA_STRONGEST_BASIC>
-4.152985703945814

> <JCHEM_POLAR_SURFACE_AREA>
271.40999999999997

> <JCHEM_REFRACTIVITY>
127.25989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aerobactin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 74  0  0  0  0  0  0  0  0999 V2000
    6.5723    3.4122    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    2.6030    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    3.0618    2.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    1.3179    1.5015 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149    0.6309    2.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796    0.7631    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -0.0334    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608   -1.2120    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -1.9271    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -2.4443    0.0744 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1587   -3.1003    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -2.6170   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -1.6261   -1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -3.3032   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -2.7870   -0.8230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5847   -3.5708   -0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -1.3596   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -0.9168   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670   -1.7387   -2.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    0.4066   -1.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    0.9009   -1.9807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5487    1.3008   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8005    1.8323   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8000    2.2006   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2008    1.0546    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1587    1.4595    1.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4697    1.3857    1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7687    1.9245    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7738    2.3379    3.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561    2.0225    2.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    1.9986   -2.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    2.4032   -2.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019    2.5795   -3.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -3.0362   -2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -3.8868   -2.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -2.4191   -3.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   -3.3598   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -4.5504   -0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -3.0500   -1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767    3.5456    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    2.9156    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822    4.4371    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    0.8032    3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1975    0.1707   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774    1.5959   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -0.4434   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706    0.6071    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0157   -1.9397    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225   -0.9066    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -2.7477    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -1.2256    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -1.5889   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -3.8983    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -3.1751    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -4.4278   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -4.5010   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -1.2926    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -0.7037   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    1.0604   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    0.0658   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    2.0705   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065    0.3670   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    2.7993   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2188    1.1485   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6455    2.6922   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993    2.9585    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    0.6747    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6512    0.2745   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8652    0.6996    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5879    1.7654    4.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6851    3.4471    3.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7838    2.1064    3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    2.1208   -4.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -1.8506   -3.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -2.7030   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 28 30  2  0
 21 31  1  0
 31 32  2  0
 31 33  1  0
 15 34  1  0
 34 35  2  0
 34 36  1  0
 10 37  1  0
 37 38  2  0
 37 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  6
 11 53  1  0
 14 54  1  0
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 21 60  1  6
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 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 33 73  1  0
 36 74  1  0
 39 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.572   3.412   1.062  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.468   2.603   1.907  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.880   3.062   2.998  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.870   1.318   1.502  0.00  0.00           N+0
HETATM    5  O   UNK     0       8.715   0.631   2.319  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.380   0.763   0.269  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.114  -0.033   0.402  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.261  -1.212   1.327  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.938  -1.927   1.403  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.449  -2.444   0.074  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.159  -3.100   0.326  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.964  -2.617  -0.326  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.072  -1.626  -1.107  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.715  -3.303  -0.039  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.447  -2.787  -0.823  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.585  -3.571  -0.398  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.735  -1.360  -0.508  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.916  -0.917  -1.338  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.467  -1.739  -2.134  0.00  0.00           O+0
HETATM   20  N   UNK     0      -2.368   0.407  -1.199  0.00  0.00           N+0
HETATM   21  C   UNK     0      -3.513   0.901  -1.981  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.549   1.301  -0.954  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.801   1.832  -1.594  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.800   2.201  -0.514  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.201   1.055   0.352  0.00  0.00           C+0
HETATM   26  N   UNK     0      -8.159   1.460   1.353  0.00  0.00           N+0
HETATM   27  O   UNK     0      -9.470   1.386   1.053  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.769   1.925   2.621  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.774   2.338   3.636  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.556   2.022   2.982  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.092   1.999  -2.860  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.881   2.403  -2.816  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.002   2.579  -3.723  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.240  -3.036  -2.261  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.989  -3.887  -2.858  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.709  -2.419  -3.032  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.369  -3.360  -0.608  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.984  -4.550  -0.871  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.652  -3.050  -1.005  0.00  0.00           O+0
HETATM   40  H   UNK     0       6.977   3.546   0.024  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.605   2.916   0.985  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.482   4.437   1.517  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.364   0.803   3.248  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.197   0.171  -0.220  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.177   1.596  -0.431  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.908  -0.443  -0.622  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.271   0.607   0.649  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.016  -1.940   0.970  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.622  -0.907   2.337  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.973  -2.748   2.160  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.127  -1.226   1.763  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.261  -1.589  -0.624  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.083  -3.898   0.957  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.458  -3.175   1.049  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.834  -4.428  -0.210  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.206  -4.501  -0.350  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.004  -1.293   0.575  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.098  -0.704  -0.702  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.907   1.060  -0.545  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.866   0.066  -2.619  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.116   2.071  -0.284  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.806   0.367  -0.388  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.596   2.799  -2.126  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.219   1.149  -2.352  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.646   2.692  -0.996  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.299   2.958   0.128  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.307   0.675   0.923  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.651   0.275  -0.284  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.865   0.700   1.646  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.588   1.765   4.563  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.685   3.447   3.795  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.784   2.106   3.237  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.190   2.121  -4.625  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.492  -1.851  -3.836  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.829  -2.703  -1.949  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4   43                                                       
CONECT    6    4    7   44   45                                             
CONECT    7    6    8   46   47                                             
CONECT    8    7    9   48   49                                             
CONECT    9    8   10   50   51                                             
CONECT   10    9   11   37   52                                             
CONECT   11   10   12   53                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   54   55                                             
CONECT   15   14   16   17   34                                             
CONECT   16   15   56                                                       
CONECT   17   15   18   57   58                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   59                                                  
CONECT   21   20   22   31   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   63   64                                             
CONECT   24   23   25   65   66                                             
CONECT   25   24   26   67   68                                             
CONECT   26   25   27   28                                                  
CONECT   27   26   69                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28   70   71   72                                             
CONECT   30   28                                                            
CONECT   31   21   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   73                                                       
CONECT   34   15   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   74                                                       
CONECT   37   10   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   75                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   33                                                            
CONECT   74   36                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  148    0
END

RDKit          3D

75 74  0  0  0  0  0  0  0  0999 V2000
    6.5723    3.4122    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    2.6030    1.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    3.0618    2.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    1.3179    1.5015 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149    0.6309    2.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796    0.7631    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -0.0334    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608   -1.2120    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -1.9271    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -2.4443    0.0744 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1587   -3.1003    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -2.6170   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -1.6261   -1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -3.3032   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -2.7870   -0.8230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5847   -3.5708   -0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5129    0.9009   -1.9807 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.8005    1.8323   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8000    2.2006   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2008    1.0546    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4697    1.3857    1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7687    1.9245    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7738    2.3379    3.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561    2.0225    2.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    1.9986   -2.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    2.4032   -2.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019    2.5795   -3.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -3.0362   -2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -3.8868   -2.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -2.4191   -3.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   -3.3598   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -4.5504   -0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -3.0500   -1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767    3.5456    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    2.9156    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822    4.4371    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    0.8032    3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1975    0.1707   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774    1.5959   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -0.4434   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706    0.6071    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0157   -1.9397    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225   -0.9066    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -2.7477    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -1.2256    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -1.5889   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -3.8983    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -3.1751    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -4.4278   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -4.5010   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -1.2926    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -0.7037   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    1.0604   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    0.0658   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    2.0705   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065    0.3670   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    2.7993   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2188    1.1485   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6455    2.6922   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993    2.9585    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    0.6747    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6512    0.2745   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8652    0.6996    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5879    1.7654    4.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6851    3.4471    3.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7838    2.1064    3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    2.1208   -4.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -1.8506   -3.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -2.7030   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 21 31  1  0
 31 32  2  0
 31 33  1  0
 15 34  1  0
 34 35  2  0
 34 36  1  0
 10 37  1  0
 37 38  2  0
 37 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  6
 11 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 20 59  1  0
 21 60  1  6
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 33 73  1  0
 36 74  1  0
 39 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(8S,16S)-3,12,21-Trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acid	ChEBI
(8S,16S)-3,12,21-Trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylate	Generator
Aerobactin	HMDB

Chemical Formula

C₂₂H₃₆N₄O₁₃

Average Mass

564.5402 Da

Monoisotopic Mass

564.22789 Da

IUPAC Name

(2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-(N-hydroxyacetamido)pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-(N-hydroxyacetamido)hexanoic acid

Traditional Name

aerobactin

CAS Registry Number

Not Available

SMILES

CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1

InChI Key

KDHHWXGBNUCREU-HOTGVXAUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Apis cerana	LOTUS Database	35616633
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Enterobacter	NPAtlas	4313071
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Pantoea ananatis	LOTUS Database	35616633
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Streptomyces nodosus	LOTUS Database	35616633
Streptomyces wadayamensis	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Tricarboxylic acid or derivatives
Alpha-hydroxy acid
Hydroxy acid
Tertiary alcohol
Acetohydroxamic acid
Acetamide
Hydroxamic acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

L-lysine derivative (CHEBI:18157 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.98	ALOGPS
logP	-3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	271.41 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	127.26 m³·mol⁻¹	ChemAxon
Polarizability	54.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024863

HMDB ID

HMDB0004051

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023292

KNApSAcK ID

Not Available

Chemspider ID

110318

KEGG Compound ID

C05554

BioCyc ID

AEROBACTIN

BiGG ID

Not Available

Wikipedia Link

Aerobactin

METLIN ID

7008

PubChem Compound

123762

PDB ID

Not Available

ChEBI ID

18157

Good Scents ID

Not Available

References

General References

Gibson F, Magrath DI: The isolation and characterization of a hydroxamic acid (aerobactin) formed by Aerobacter aerogenes 62-I. Biochim Biophys Acta. 1969 Nov 18;192(2):175-84. doi: 10.1016/0304-4165(69)90353-5. [PubMed:4313071 ]
Forman S, Nagiec MJ, Abney J, Perry RD, Fetherston JD: Analysis of the aerobactin and ferric hydroxamate uptake systems of Yersinia pestis. Microbiology (Reading). 2007 Jul;153(Pt 7):2332-2341. doi: 10.1099/mic.0.2006/004275-0. [PubMed:17600077 ]
Torres AG, Cieza RJ, Rojas-Lopez M, Blumentritt CA, Souza CS, Johnston RK, Strockbine N, Kaper JB, Sbrana E, Popov VL: In vivo bioluminescence imaging of Escherichia coli O104:H4 and role of aerobactin during colonization of a mouse model of infection. BMC Microbiol. 2012 Jun 20;12:112. doi: 10.1186/1471-2180-12-112. [PubMed:22716772 ]
Ling J, Pan H, Gao Q, Xiong L, Zhou Y, Zhang D, Gao S, Liu X: Aerobactin synthesis genes iucA and iucC contribute to the pathogenicity of avian pathogenic Escherichia coli O2 strain E058. PLoS One. 2013;8(2):e57794. doi: 10.1371/journal.pone.0057794. Epub 2013 Feb 27. [PubMed:23460907 ]
Russo TA, Olson R, Macdonald U, Metzger D, Maltese LM, Drake EJ, Gulick AM: Aerobactin mediates virulence and accounts for increased siderophore production under iron-limiting conditions by hypervirulent (hypermucoviscous) Klebsiella pneumoniae. Infect Immun. 2014 Jun;82(6):2356-67. doi: 10.1128/IAI.01667-13. Epub 2014 Mar 24. [PubMed:24664504 ]

Showing NP-Card for Aerobactin (NP0021373)

MOL for NP0021373 (Aerobactin)

3D MOL for NP0021373 (Aerobactin)

3D SDF for NP0021373 (Aerobactin)

3D-SDF for NP0021373 (Aerobactin)

PDB for NP0021373 (Aerobactin)

3D PDB for NP0021373 (Aerobactin)

SMILES for NP0021373 (Aerobactin)

INCHI for NP0021373 (Aerobactin)

Structure for NP0021373 (Aerobactin)

3D Structure for NP0021373 (Aerobactin)